| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1230510 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2014 | 11 Pages |
Abstract
- FT-IR, FT-Raman spectral investigation of p-(p-hydroxyphenoxy)benzoic acid performed using B3LYP/6-311G(d,p)basis set.
- The HOMO and LUMO energy gap show that charge transfer occurs within the molecule.
- The calculated ESP contour map is confirming an electrophilic and nucleophilic region.
- The variation of paramagnetic susceptibility with temperature has been studied.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
V. Balachandran, S. Lalitha, S. Rajeswari, V.K. Rastogi,